N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline

C23H31NO3 — CID 54799558

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)21-8-4-5-9-22(21)26-16-14-24-18-10-12-19(13-11-18)27-17-20-7-6-15-25-20/h4-5,8-13,20,24H,6-7,14-17H2,1-3H3
InChIKeyXGRDPQSHQLYJQF-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.03
Rot. Bonds8

About N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline

N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (PubChem CID 54799558) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
PubChem CID54799558
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)21-8-4-5-9-22(21)26-16-14-24-18-10-12-19(13-11-18)27-17-20-7-6-15-25-20/h4-5,8-13,20,24H,6-7,14-17H2,1-3H3
InChIKeyXGRDPQSHQLYJQF-UHFFFAOYSA-N
XLogP5.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799632
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
CID 54799862
N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802200
N-tert-butyl-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821618
(2R)-2-(2-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295727
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (CID 54799558) is N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline is CC(C)(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The InChIKey is XGRDPQSHQLYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2,3)21-8-4-5-9-22(21)26-16-14-24-18-10-12-19(13-11-18)27-17-20-7-6-15-25-20/h4-5,8-13,20,24H,6-7,14-17H2,1-3H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline has a molecular weight of 369.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54799558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).